2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 183740
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C15H15NO6/c1-8-5-14(18)22-12-6-10(3-4-11(8)12)21-7-13(17)16-9(2)15(19)20/h3-6,9H,7H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: BKTYCTUBDJNJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164239650
• PubChem CID: 3336561

CALCULATED PROPERTIES

• Acid pKa: 3.134663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4718722
• LogD (pH = 7.4): -2.5897
• Log P: 0.8665473
• Molar Refractivity: 75.6758 cm^3
• Polarizability: 29.255537 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds